MassBank Record: MSBNK-Waters-WA001294
ACCESSION: MSBNK-Waters-WA001294
RECORD_TITLE: Dothiepin; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Dothiepin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21NS
CH$EXACT_MASS: 295.13947
CH$SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)SCc(cccc2)1
CH$IUPAC: InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
CH$LINK: CAS
113-53-1
CH$LINK: INCHIKEY
PHTUQLWOUWZIMZ-BOPFTXTBSA-N
CH$LINK: COMPTOX
DTXSID90873548
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.500 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00kb-0290000000-2dcea5fe72180fffab84
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
117 360 360
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312 16 16
//